smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2N)c1	ZINC000012529296	553385433	/nfs/dbraw/zinc/38/54/33/553385433.db2.gz	VNMMKAQSUHHULC-UHFFFAOYSA-N	0	1	503.493	1.329	50	5		KDBAMN
O=C(NCc1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000013544016	553469719	/nfs/dbraw/zinc/46/97/19/553469719.db2.gz	IEBVBDQMMMEOFJ-UHFFFAOYSA-N	0	1	504.550	1.789	50	5		KDBAMN
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000097956941	553843346	/nfs/dbraw/zinc/84/33/46/553843346.db2.gz	NJTAKDZWBCGCFL-WNCULLNHSA-N	0	1	537.573	1.986	50	5		KDBAMN
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000097956941	553843344	/nfs/dbraw/zinc/84/33/44/553843344.db2.gz	NJTAKDZWBCGCFL-WNCULLNHSA-N	0	1	537.573	1.986	50	5		KDBAMN
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000098007013	554062355	/nfs/dbraw/zinc/06/23/55/554062355.db2.gz	ZJSWTKQQOXBXFG-ATIYNZHBSA-N	0	1	537.529	1.471	50	5		KDBAMN
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000098007014	554062471	/nfs/dbraw/zinc/06/24/71/554062471.db2.gz	ZJSWTKQQOXBXFG-GJZUVCINSA-N	0	1	537.529	1.471	50	5		KDBAMN
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000102786069	555067823	/nfs/dbraw/zinc/06/78/23/555067823.db2.gz	NJTAKDZWBCGCFL-HOFKKMOUSA-N	0	1	537.573	1.986	50	5		KDBAMN
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000102786069	555067821	/nfs/dbraw/zinc/06/78/21/555067821.db2.gz	NJTAKDZWBCGCFL-HOFKKMOUSA-N	0	1	537.573	1.986	50	5		KDBAMN
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)N1CCN(C(=O)c2ccco2)CC1	ZINC000102931616	555159171	/nfs/dbraw/zinc/15/91/71/555159171.db2.gz	BEYMHUBDEKUPKZ-UHFFFAOYSA-N	0	1	558.525	1.836	50	5		KDBAMN
O=c1cc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH]1	ZINC000103187922	555332501	/nfs/dbraw/zinc/33/25/01/555332501.db2.gz	NTQOSRSYXZLKJV-UHFFFAOYSA-N	0	1	553.645	1.507	50	5		KDBAMN
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1OC	ZINC000229893692	572165963	/nfs/dbraw/zinc/16/59/63/572165963.db2.gz	PPILOSHPZOWMKC-NVQXNPDNSA-N	0	1	523.546	1.596	50	5		KDBAMN
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1OC	ZINC000229893692	572165959	/nfs/dbraw/zinc/16/59/59/572165959.db2.gz	PPILOSHPZOWMKC-NVQXNPDNSA-N	0	1	523.546	1.596	50	5		KDBAMN
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccccc1	ZINC000230020784	572179109	/nfs/dbraw/zinc/17/91/09/572179109.db2.gz	LXNHTJMMTLMMAG-OFVILXPXSA-N	0	1	507.503	1.462	50	5		KDBAMN
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230029809	572180253	/nfs/dbraw/zinc/18/02/53/572180253.db2.gz	ZJSWTKQQOXBXFG-NVQXNPDNSA-N	0	1	537.529	1.471	50	5		KDBAMN
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230029814	572179967	/nfs/dbraw/zinc/17/99/67/572179967.db2.gz	ZJSWTKQQOXBXFG-BKMJKUGQSA-N	0	1	537.529	1.471	50	5		KDBAMN
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccccc1	ZINC000245238364	572211873	/nfs/dbraw/zinc/21/18/73/572211873.db2.gz	LXNHTJMMTLMMAG-SQJMNOBHSA-N	0	1	507.503	1.462	50	5		KDBAMN
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C(C)=CC[C@@H](C(=O)OC(C)(C)C)C2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253531538	572298931	/nfs/dbraw/zinc/29/89/31/572298931.db2.gz	IWIRVEKMPPWBIM-KAIARTECSA-N	0	1	587.575	1.408	50	5		KDBAMN
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C(C)=CC[C@H](C(=O)OC(C)(C)C)C2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253531539	572298951	/nfs/dbraw/zinc/29/89/51/572298951.db2.gz	IWIRVEKMPPWBIM-SITHFPPRSA-N	0	1	587.575	1.408	50	5		KDBAMN
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C(C)=CC[C@H](C(=O)OC(C)(C)C)C2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253531540	572298957	/nfs/dbraw/zinc/29/89/57/572298957.db2.gz	IWIRVEKMPPWBIM-XGSMAMFBSA-N	0	1	587.575	1.408	50	5		KDBAMN